GENERAL INFO

Title: 000246937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -804.614495964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3896 -0.6942 -5.6051 5.8163

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4574 -105.0754 -104.0243 1.3224 6.4664 -3.2172

JOB |

Energies

Energy Value Units
SCF Done: -804.614493263 Eh
Zero-point correction 0.248670 Eh
Thermal correction to Energy 0.264837 Eh
Thermal correction to Enthalpy 0.265781 Eh
Thermal correction to Gibbs Free Energy 0.204308 Eh
Sum of electronic and zero-point Energies -804.365824 Eh
Sum of electronic and thermal Energies -804.349656 Eh
Sum of electronic and thermal Enthalpies -804.348712 Eh
Sum of electronic and thermal Free Energies -804.410185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1213 -5.6161 1.0139 5.8161

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3007 -102.6574 -105.9002 7.6751 -0.5017 4.1939

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